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- Double-bond stereo
(5Z)-5-[(5-Methyl-2-furyl)methylene]-3-(4-phenoxyphenyl)-2-thioxo-1,3-thiazolidin-4-one
Cc1ccc(o1)/C=C\2/C(=O)N(C(=S)S2)c3ccc(cc3)Oc4ccccc4
InChI=1S/C21H15NO3S2/c1-14-7-10-18(24-14)13-19-20(23)22(21(26)27-19)15-8-11-17(12-9-15)25-16-5-3-2-4-6-16/h2-13H,1H3/b19-13-
VNYSMKWHBVBVSE-UYRXBGFRSA-N
CSID:1516360, http://www.chemspider.com/Chemical-Structure.1516360.html (accessed 21:46, Jul 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.48 (Adapted Stein & Brown method) Melting Pt (deg C): 254.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-013 (Modified Grain method) Subcooled liquid VP: 1.31E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.2044 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.031E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -7.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0850 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1645 (months ) Biowin4 (Primary Survey Model) : 3.4990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0015 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8306 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.75E-008 Pa (1.31E-010 mm Hg) Log Koa (Koawin est ): 12.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 172 Octanol/air (Koa) model: 2.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.9899 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.803E+004 Log Koc: 4.256 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.101 (BCF = 1262) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 2.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.537E+006 hours (1.89E+005 days) Half-Life from Model Lake : 4.949E+007 hours (2.062E+006 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0306 1.52 1000 Water 9.11 1.44e+003 1000 Soil 66.5 2.88e+003 1000 Sediment 24.4 1.3e+004 0 Persistence Time: 2.2e+003 hr
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